EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:203939 - Ammocidin A

ChEBI IDCHEBI:203939
ChEBI NameAmmocidin A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC59H96O21
Net Charge0
Average Mass1141.396
Monoisotopic Mass1140.64441
SMILESCOCCCC1OC(O)(C(C)C2CC(C)C(O)/C=C(C)/C=C(C)/C=C(\C)C(OC3OC(C)C(O)C(O)C3O)C(C)/C=C(C)/C=C(OC)/C=C(\C)C(=O)O2)C(OC)C(O)C1(C)OC1CC(O)C(OC2CC(C)(O)C(O)C(C)O2)C(C)O1
WURCSWURCS=2.0/3,3,2/[adxxxm-1x_1-5][axxxxm-1x_1-5][adXxxm-1x_1-5_3*C]/1-2-3/a1n2-b1n1*1OC^XC^XC=^ECC=^ZCC=^ECCOC^XC^XC^XC^XC^XC^XO*2/18C^XCCCOC/21O$15/18C/17O/16OC/15O/14C/13CC^XC^XC=^ECC=^ECC=^EC$3/42C/40C/38C/36O/35C/11=O/10C/8OC/6C/4C_a4-c1
InChIInChI=1S/C59H96O21/c1-29-20-30(2)24-41(60)32(4)26-43(76-55(67)35(7)25-40(71-15)23-31(3)22-34(6)50(33(5)21-29)78-56-49(64)48(63)47(62)37(9)75-56)36(8)59(69)54(72-16)53(66)58(13,44(79-59)18-17-19-70-14)80-45-27-42(61)51(38(10)73-45)77-46-28-57(12,68)52(65)39(11)74-46/h20-25,32,34,36-39,41-54,56,60-66,68-69H,17-19,26-28H2,1-16H3/b29-20+,30-24+,31-22+,33-21+,35-25+,40-23-
InChIKeyUFQXWTGALYJGHM-XOVDYNHBSA-N
Species of MetaboliteComponentSourceComments
Saccharothrixspecies AJ9571 (ncbitaxon:2912058) - PubMed (11714227)
ChEBI Ontology
Outgoing Relation(s)
Ammocidin A (CHEBI:203939) is a oligosaccharide (CHEBI:50699)
IUPAC Name 
(3E,5Z,7E,11E,13E,15E)-20-[1-[5-[5-(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-4-hydroxy-6-methyloxan-2-yl]oxy-2,4-dihydroxy-3-methoxy-6-(3-methoxypropyl)-5-methyloxan-2-yl]ethyl]-17-hydroxy-5-methoxy-3,7,9,11,13,15,18-heptamethyl-10-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-1-oxacycloicosa-3,5,7,11,13,15-hexaen-2-one